N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile

C24H37N5O5S — CID 142545250

About N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile

N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile (PubChem CID 142545250) has the molecular formula C24H37N5O5S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile.

Molecular Properties

• Compound Name: N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
• PubChem CID: 142545250
• Molecular Formula: C24H37N5O5S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.25
• IUPAC Name: N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
• SMILES: COc1ccc(CNC=O)c(C)c1.N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1.[H][H]
• InChI: InChI=1S/C14H22N4O3S.C10H13NO2.H2/c15-8-12-9-18(10-12)22(20,21)17-7-3-4-13(11-17)14(19)16-5-1-2-6-16;1-8-5-10(13-2)4-3-9(8)6-11-7-12;/h12-13H,1-7,9-11H2;3-5,7H,6H2,1-2H3,(H,11,12);1H/t13-;;/m0../s1
• InChIKey: KLGGDSSDSNSUOF-GXKRWWSZSA-N
• XLogP: 1.52
• TPSA: 123.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?

The IUPAC name of N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile (CID 142545250) is N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile.

What is the SMILES notation for N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?

The canonical SMILES for N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile is COc1ccc(CNC=O)c(C)c1.N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1.[H][H].

What is the InChIKey of N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?

The InChIKey is KLGGDSSDSNSUOF-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H22N4O3S.C10H13NO2.H2/c15-8-12-9-18(10-12)22(20,21)17-7-3-4-13(11-17)14(19)16-5-1-2-6-16;1-8-5-10(13-2)4-3-9(8)6-11-7-12;/h12-13H,1-7,9-11H2;3-5,7H,6H2,1-2H3,(H,11,12);1H/t13-;;/m0../s1.

What are the key properties of N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile?

N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile has a molecular weight of 507.66 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile is sourced from PubChem (CID 142545250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).